acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(1-hydroxy-4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile

C33H47N5O4 — CID 144713015

IUPACacetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(1-hydroxy-4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
SMILESC#C.C#N.CC(C)(C)OC=O.CC1CCC(O)(c2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C25H34N4O2.C5H10O2.C2H2.CHN/c1-17-11-14-25(31,15-12-17)18-7-9-20(10-8-18)29-23(26)22-21(13-16-27-24(22)30)28-19-5-3-2-4-6-19;1-5(2,3)7-4-6;2*1-2/h7-10,13,16-17,19,31H,2-6,11-12,14-15H2,1H3,(H2,26,29)(H2,27,28,30);4H,1-3H3;1-2H;1H
InChIKeySWDPKNRGHIOBNS-UHFFFAOYSA-N
MW577.77 g/mol
LogP5.90
Rot. Bonds6

About acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(1-hydroxy-4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile

acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(1-hydroxy-4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile (PubChem CID 144713015) has the molecular formula C33H47N5O4 and a molecular weight of 577.77 g/mol. Its IUPAC name is acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(1-hydroxy-4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile.

Molecular Properties

Compound Nameacetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(1-hydroxy-4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
PubChem CID144713015
Molecular FormulaC33H47N5O4
Molecular Weight577.77 g/mol
Exact Mass577.36
IUPAC Nameacetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(1-hydroxy-4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
SMILESC#C.C#N.CC(C)(C)OC=O.CC1CCC(O)(c2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C25H34N4O2.C5H10O2.C2H2.CHN/c1-17-11-14-25(31,15-12-17)18-7-9-20(10-8-18)29-23(26)22-21(13-16-27-24(22)30)28-19-5-3-2-4-6-19;1-5(2,3)7-4-6;2*1-2/h7-10,13,16-17,19,31H,2-6,11-12,14-15H2,1H3,(H2,26,29)(H2,27,28,30);4H,1-3H3;1-2H;1H
InChIKeySWDPKNRGHIOBNS-UHFFFAOYSA-N
XLogP5.90
TPSA153.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(1-hydroxy-4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile with MolForge

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Related Compounds

tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 139304398
4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 137130629
4-(cyclohexylamino)-N'-[4-(3-hydroxyoxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137281943
4-[4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 137281960
4-(cyclohexylamino)-N'-[4-(4-hydroperoxy-1-hydroxycyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282167
acetylene;4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid;formaldehyde;formonitrile
CID 144713044
acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
CID 144713166
4-(cyclohexylamino)-N'-[4-(1-hydroxy-4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 144713016

Frequently Asked Questions

What is the IUPAC name of acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(1-hydroxy-4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
The IUPAC name of acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(1-hydroxy-4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile (CID 144713015) is acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(1-hydroxy-4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile.
What is the SMILES notation for acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(1-hydroxy-4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
The canonical SMILES for acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(1-hydroxy-4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile is C#C.C#N.CC(C)(C)OC=O.CC1CCC(O)(c2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2)CC1.
What is the InChIKey of acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(1-hydroxy-4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
The InChIKey is SWDPKNRGHIOBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2.C5H10O2.C2H2.CHN/c1-17-11-14-25(31,15-12-17)18-7-9-20(10-8-18)29-23(26)22-21(13-16-27-24(22)30)28-19-5-3-2-4-6-19;1-5(2,3)7-4-6;2*1-2/h7-10,13,16-17,19,31H,2-6,11-12,14-15H2,1H3,(H2,26,29)(H2,27,28,30);4H,1-3H3;1-2H;1H.
What are the key properties of acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(1-hydroxy-4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(1-hydroxy-4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile has a molecular weight of 577.77 g/mol, XLogP of 5.90, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(1-hydroxy-4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile is sourced from PubChem (CID 144713015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).